benzyl (4-acetamidophenyl)sulfanylformate

C16H15NO3S — CID 5325418

IUPACbenzyl (4-acetamidophenyl)sulfanylformate
SMILESCC(=O)Nc1ccc(SC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C16H15NO3S/c1-12(18)17-14-7-9-15(10-8-14)21-16(19)20-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,18)
InChIKeyGRVIJHYCGXARBO-UHFFFAOYSA-N
MW301.37 g/mol
LogP4.07
Rot. Bonds4

About benzyl (4-acetamidophenyl)sulfanylformate

benzyl (4-acetamidophenyl)sulfanylformate (PubChem CID 5325418) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is benzyl (4-acetamidophenyl)sulfanylformate.

Molecular Properties

Compound Namebenzyl (4-acetamidophenyl)sulfanylformate
PubChem CID5325418
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Namebenzyl (4-acetamidophenyl)sulfanylformate
SMILESCC(=O)Nc1ccc(SC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C16H15NO3S/c1-12(18)17-14-7-9-15(10-8-14)21-16(19)20-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,18)
InChIKeyGRVIJHYCGXARBO-UHFFFAOYSA-N
XLogP4.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze benzyl (4-acetamidophenyl)sulfanylformate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-(4-acetylphenyl)carbamate
CID 2994007
(4-phenylphenyl)methyl 2-(4-acetamidophenyl)acetate
CID 8611518
(4-acetamidophenyl)methyl [(1S,2R)-2-amino-1-phenylpropyl] carbonate
CID 58680700
benzyl acetate
CID 8785
benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 2412972
N-(4-hydroxyphenyl)acetamide;N-phenylacetamide
CID 174809741
(Z)-3-methyl-4-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]but-2-enoic acid
CID 10806988
benzyl (4-acetamido-2,4-dimethylpentan-2-yl)sulfanylformate
CID 166778215
phenylmethoxycarbonyl acetate
CID 88811715
benzyl N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 2831119
cobalt;N-phenylacetamide
CID 158689050
hexakis(methyl 2-phenylacetate);hexakis(N-phenylacetamide)
CID 174503010

Frequently Asked Questions

What is the IUPAC name of benzyl (4-acetamidophenyl)sulfanylformate?
The IUPAC name of benzyl (4-acetamidophenyl)sulfanylformate (CID 5325418) is benzyl (4-acetamidophenyl)sulfanylformate.
What is the SMILES notation for benzyl (4-acetamidophenyl)sulfanylformate?
The canonical SMILES for benzyl (4-acetamidophenyl)sulfanylformate is CC(=O)Nc1ccc(SC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (4-acetamidophenyl)sulfanylformate?
The InChIKey is GRVIJHYCGXARBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-12(18)17-14-7-9-15(10-8-14)21-16(19)20-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,18).
What are the key properties of benzyl (4-acetamidophenyl)sulfanylformate?
benzyl (4-acetamidophenyl)sulfanylformate has a molecular weight of 301.37 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4-acetamidophenyl)sulfanylformate is sourced from PubChem (CID 5325418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).